{"id":16691,"npaid":"NPA016691","original_name":"Isomalyngamide B","mol_formula":"C28H45ClN2O6","mol_weight":"541.1290","exact_mass":"540.2966","inchikey":"LCTQNEJUQPJWPJ-SNIFNUAYSA-N","smiles":"CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\\Cl)/C/C(=C\\C(=O)N1C[C@@H](CC1=O)O)/OC)OC","cluster_id":3116,"node_id":2377,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H45ClN2O6/c1-5-6-7-8-10-13-24(36-3)14-11-9-12-15-26(33)30(2)20-22(19-29)16-25(37-4)18-28(35)31-21-23(32)17-27(31)34/h9,11,18-19,23-24,32H,5-8,10,12-17,20-21H2,1-4H3/b11-9+,22-19-,25-18+/t23-,24+/m1/s1","m_plus_h":"541.3039","m_plus_na":"563.2858","origin_reference":{"doi":"10.1021/np000250t","pmid":11141095,"authors":"Kan; Sakamoto; Fujita; Nagai","title":"New malyngamides from the Hawaiian cyanobacterium Lyngbya majuscula","journal":"Journal of Natural Products","year":2000,"volume":"63","issue":"12","pages":"1599-1602"},"origin_organism":{"id":72,"type":"Bacterium","genus":"Lyngbya","species":"majuscula","taxon":{"id":477,"name":"Lyngbya","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":28073,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np000250t","structure_smiles":"CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\\Cl)/C/C(=C\\C(=O)N1C[C@@H](CC1=O)O)/OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003585"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},"smiles":"CCCCCCC[C@@H](C\\C=C\\CCC(=O)N(C)C\\C(C\\C(OC)=C/C(=O)N1C[C@H](O)CC1=O)=C/Cl)OC","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=LCTQNEJUQPJWPJ-SNIFNUAYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Dialkyl ethers","Dicarboximides","Ethers","Fatty Acyls","Fatty amides","Haloalkenes","Hydrocarbon derivatives","Lactams","Lipids and lipid-like molecules","N-acyl amines","N-acylpyrrolidines","N-substituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Secondary alcohols","Tertiary carboxylic acid amides","Vinyl chlorides","Vinyl halides","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.","substituents":["N-acylpyrrolidine","N-acyl-amine","Carboxylic acid imide, n-substituted","Pyrrolidone","2-pyrrolidone","Carboxylic acid imide","Dicarboximide","Vinylogous ester","Tertiary carboxylic acid amide","Carboxamide group","Lactam","Secondary alcohol","Carboxylic acid derivative","Dialkyl ether","Ether","Azacycle","Chloroalkene","Haloalkene","Vinyl halide","Vinyl chloride","Organic nitrogen compound","Hydrocarbon derivative","Carbonyl group","Alcohol","Organic oxygen compound","Organohalogen compound","Organochloride","Organonitrogen compound","Organooxygen compound","Organic oxide","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001658","name":"N-substituted carboxylic acid imides","chemont_id":"CHEMONTID:0001658","description":"Compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003033","name":"Dicarboximides","chemont_id":"CHEMONTID:0003033","description":"Carboxylic acid amides in which the two acyl groups linked to the central nitrogen atoms are carboacyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty amide (CHEBI:29348)","dicarboximide (CHEBI:35356)","pyrrolidin-2-ones (CHEBI:74223)","carboxamide (CHEBI:37622)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","chloroalkene (CHEBI:36387)","organochlorine compound (CHEBI:36683)","organonitrogen heterocyclic compound (CHEBI:38101)","ether (CHEBI:25698)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","N-acylpyrrolidine (CHEBI:46766)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organohalogen compound (CHEBI:36684)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Lipopeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}